2-[(4-methoxyphenyl)methylamino]-1-methyl-6-oxo-4-thiophen-2-ylpyrimidine-5-carbonitrile

C18H16N4O2S — CID 2727385

IUPAC2-[(4-methoxyphenyl)methylamino]-1-methyl-6-oxo-4-thiophen-2-ylpyrimidine-5-carbonitrile
SMILESCOc1ccc(CNc2nc(-c3cccs3)c(C#N)c(=O)n2C)cc1
InChIInChI=1S/C18H16N4O2S/c1-22-17(23)14(10-19)16(15-4-3-9-25-15)21-18(22)20-11-12-5-7-13(24-2)8-6-12/h3-9H,11H2,1-2H3,(H,20,21)
InChIKeyWJVNEYVQHMBYCX-UHFFFAOYSA-N
MW352.42 g/mol
LogP3.00
Rot. Bonds5

About 2-[(4-methoxyphenyl)methylamino]-1-methyl-6-oxo-4-thiophen-2-ylpyrimidine-5-carbonitrile

2-[(4-methoxyphenyl)methylamino]-1-methyl-6-oxo-4-thiophen-2-ylpyrimidine-5-carbonitrile (PubChem CID 2727385) has the molecular formula C18H16N4O2S and a molecular weight of 352.42 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methylamino]-1-methyl-6-oxo-4-thiophen-2-ylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methylamino]-1-methyl-6-oxo-4-thiophen-2-ylpyrimidine-5-carbonitrile
PubChem CID2727385
Molecular FormulaC18H16N4O2S
Molecular Weight352.42 g/mol
Exact Mass352.10
IUPAC Name2-[(4-methoxyphenyl)methylamino]-1-methyl-6-oxo-4-thiophen-2-ylpyrimidine-5-carbonitrile
SMILESCOc1ccc(CNc2nc(-c3cccs3)c(C#N)c(=O)n2C)cc1
InChIInChI=1S/C18H16N4O2S/c1-22-17(23)14(10-19)16(15-4-3-9-25-15)21-18(22)20-11-12-5-7-13(24-2)8-6-12/h3-9H,11H2,1-2H3,(H,20,21)
InChIKeyWJVNEYVQHMBYCX-UHFFFAOYSA-N
XLogP3.00
TPSA79.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}

Analyze 2-[(4-methoxyphenyl)methylamino]-1-methyl-6-oxo-4-thiophen-2-ylpyrimidine-5-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methylamino]-1-methyl-6-oxo-4-thiophen-2-ylpyrimidine-5-carbonitrile?
The IUPAC name of 2-[(4-methoxyphenyl)methylamino]-1-methyl-6-oxo-4-thiophen-2-ylpyrimidine-5-carbonitrile (CID 2727385) is 2-[(4-methoxyphenyl)methylamino]-1-methyl-6-oxo-4-thiophen-2-ylpyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[(4-methoxyphenyl)methylamino]-1-methyl-6-oxo-4-thiophen-2-ylpyrimidine-5-carbonitrile?
The canonical SMILES for 2-[(4-methoxyphenyl)methylamino]-1-methyl-6-oxo-4-thiophen-2-ylpyrimidine-5-carbonitrile is COc1ccc(CNc2nc(-c3cccs3)c(C#N)c(=O)n2C)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methylamino]-1-methyl-6-oxo-4-thiophen-2-ylpyrimidine-5-carbonitrile?
The InChIKey is WJVNEYVQHMBYCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O2S/c1-22-17(23)14(10-19)16(15-4-3-9-25-15)21-18(22)20-11-12-5-7-13(24-2)8-6-12/h3-9H,11H2,1-2H3,(H,20,21).
What are the key properties of 2-[(4-methoxyphenyl)methylamino]-1-methyl-6-oxo-4-thiophen-2-ylpyrimidine-5-carbonitrile?
2-[(4-methoxyphenyl)methylamino]-1-methyl-6-oxo-4-thiophen-2-ylpyrimidine-5-carbonitrile has a molecular weight of 352.42 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methylamino]-1-methyl-6-oxo-4-thiophen-2-ylpyrimidine-5-carbonitrile is sourced from PubChem (CID 2727385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).